Task 38635549

Name	JNK1_RE_A15_A20_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1_RE-4-6-RND3954_0
Workunit	31583978
Created	28 Apr 2026, 13:56:26 UTC
Sent	28 Apr 2026, 13:56:36 UTC
Report deadline	3 May 2026, 13:56:36 UTC
Received	29 Apr 2026, 6:50:37 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	557874
Run time	5 hours 22 min 18 sec
CPU time	5 hours 16 min 43 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	11,157.16 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	684.49 MB
Peak swap size	3.75 GB
Peak disk usage	4.52 GB
Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:20:16 (9192): wrapper (7.9.26016): starting
09:20:16 (9192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A20_0.pdb
QB_A15_A20_0.xml
QB_A15_A20.inpcrd
QB_A15_A20_input.yaml
QB_A15_A20.pdb
QB_A15_A20.prmtop
QB_A15_A20_sys.xml
run.bat
run.sh
09:20:17 (9192): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:20:17 (9192): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835292} normal block at 0x00000291584F78D0, 8 bytes long.
 Data: <  LX    > 00 00 4C 58 91 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833988} normal block at 0x000002915A163E50, 1080 bytes long.
 Data: <                > BC 08 00 00 CD CD CD CD A0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x00000291585019C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:58:41 (19756): wrapper (7.9.26016): starting
11:58:41 (19756): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849975} normal block at 0x0000023F1F9E7A10, 8 bytes long.
 Data: <    ?   > 00 00 9A 1F 3F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x0000023F215749E0, 1080 bytes long.
 Data: <\M              > 5C 4D 00 00 CD CD CD CD A0 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000023F1F9F19C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:22:13 (8580): wrapper (7.9.26016): starting
12:22:13 (8580): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849975} normal block at 0x00000212AF668DD0, 8 bytes long.
 Data: <  '     > 00 00 27 B1 12 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x00000212B1169A90, 1080 bytes long.
 Data: <,%      4       > 2C 25 00 00 CD CD CD CD 34 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x00000212AF672520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:53:07 (7088): wrapper (7.9.26016): starting
12:53:07 (7088): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849975} normal block at 0x0000029AF6998300, 8 bytes long.
 Data: <        > 00 00 95 F6 9A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x0000029AF69CB2A0, 1080 bytes long.
 Data: < Q      P       > 00 51 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000029AF69A1950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:54:25 (1800): wrapper (7.9.26016): starting
15:54:25 (1800): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849975} normal block at 0x0000021324DD81C0, 8 bytes long.
 Data: <  }&    > 00 00 7D 26 13 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x000002132690EB80, 1080 bytes long.
 Data: < *      8       > BC 2A 00 00 CD CD CD CD 38 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000021324DE58D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:43:09 (13340): wrapper (7.9.26016): starting
18:43:09 (13340): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849975} normal block at 0x0000016EAD967D10, 8 bytes long.
 Data: <  ( n   > 00 00 28 AF 6E 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x0000016EAD99B2A0, 1080 bytes long.
 Data: < W              > 88 57 00 00 CD CD CD CD EC 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000016EAD971950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:39:56 (21488): wrapper (7.9.26016): starting
00:39:56 (21488): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
01:50:03 (21488): C:/Windows/system32/cmd.exe exited; CPU time 3967.093750
01:50:03 (21488): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 77877455 bytes.
Dumping objects ->
{3850064} normal block at 0x0000019E040C08B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850053} normal block at 0x0000019E040C0A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850042} normal block at 0x0000019E040C0D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850031} normal block at 0x0000019E040C15D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850020} normal block at 0x0000019E040C0A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849989} normal block at 0x0000019E041B5CB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849978} normal block at 0x0000019E041CC9B0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3849975} normal block at 0x0000019E025E7860, 8 bytes long.
 Data: <  Z &#158;   > 00 00 5A 02 9E 01 00 00 
{3849309} normal block at 0x0000019E041CC910, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848672} normal block at 0x0000019E025E8710, 8 bytes long.
 Data: <&#176;&#204;d &#158;   > B0 CC 64 02 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000019E025F1C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000019E025DB460, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x0000019E025F2F30, 16 bytes long.
 Data: <&#184;S_ &#158;           > B8 53 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000019E025F2DF0, 16 bytes long.
 Data: < S_ &#158;           > 90 53 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000019E025EC9B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x0000019E025F3980, 16 bytes long.
 Data: <hS_ &#158;           > 68 53 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000019E025F2D50, 16 bytes long.
 Data: <@S_ &#158;           > 40 53 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000019E025F3340, 16 bytes long.
 Data: < S_ &#158;           > 18 53 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000019E025F32A0, 16 bytes long.
 Data: <&#240;R_ &#158;           > F0 52 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000019E025ED980, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x0000019E025F3660, 16 bytes long.
 Data: < &#239;^ &#158;           > 18 EF 5E 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000019E025ECD70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x0000019E025F3020, 16 bytes long.
 Data: <&#240;&#238;^ &#158;           > F0 EE 5E 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019E025F3700, 16 bytes long.
 Data: <&#200;&#238;^ &#158;           > C8 EE 5E 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019E025F3390, 16 bytes long.
 Data: <&#160;&#238;^ &#158;           > A0 EE 5E 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019E025F3480, 16 bytes long.
 Data: <x&#238;^ &#158;           > 78 EE 5E 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019E025F31B0, 16 bytes long.
 Data: <P&#238;^ &#158;           > 50 EE 5E 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019E025F2C60, 16 bytes long.
 Data: <(&#238;^ &#158;           > 28 EE 5E 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019E025ECAD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x0000019E025F3160, 16 bytes long.
 Data: < &#238;^ &#158;           > 00 EE 5E 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019E025EEE00, 320 bytes long.
 Data: <`1_ &#158;   &#208;&#202;^ &#158;   > 60 31 5F 02 9E 01 00 00 D0 CA 5E 02 9E 01 00 00 
{290} normal block at 0x0000019E025F2CB0, 16 bytes long.
 Data: <&#208;R_ &#158;           > D0 52 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019E025F3430, 16 bytes long.
 Data: <&#168;R_ &#158;           > A8 52 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019E025EC950, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x0000019E025F2BC0, 16 bytes long.
 Data: < R_ &#158;           > 80 52 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019E025ED070, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x0000019E025F3110, 16 bytes long.
 Data: <&#200;Q_ &#158;           > C8 51 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019E025F3930, 16 bytes long.
 Data: <&#160;Q_ &#158;           > A0 51 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019E025F3250, 16 bytes long.
 Data: <xQ_ &#158;           > 78 51 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019E025F38E0, 16 bytes long.
 Data: <PQ_ &#158;           > 50 51 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019E025F35C0, 16 bytes long.
 Data: <(Q_ &#158;           > 28 51 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019E025F36B0, 16 bytes long.
 Data: < Q_ &#158;           > 00 51 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019E025F2B20, 16 bytes long.
 Data: <`&#218;^ &#158;           > 60 DA 5E 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019E025EDA60, 40 bytes long.
 Data: < +_ &#158;   &#176;\  &#158;   > 20 2B 5F 02 9E 01 00 00 B0 5C 1B 04 9E 01 00 00 
{276} normal block at 0x0000019E025F2DA0, 16 bytes long.
 Data: <&#224;P_ &#158;           > E0 50 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019E025F3520, 16 bytes long.
 Data: <&#184;P_ &#158;           > B8 50 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019E025EC830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x0000019E025F37F0, 16 bytes long.
 Data: < P_ &#158;           > 90 50 5F 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019E025F5090, 992 bytes long.
 Data: <&#240;7_ &#158;   0&#200;^ &#158;   > F0 37 5F 02 9E 01 00 00 30 C8 5E 02 9E 01 00 00 
{108} normal block at 0x0000019E025EC6B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x0000019E025E7E00, 16 bytes long.
 Data: < &#214;^ &#158;           > 00 D6 5E 02 9E 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000019E025ED600, 40 bytes long.
 Data: < ~^ &#158;   &#176;&#198;^ &#158;   > 00 7E 5E 02 9E 01 00 00 B0 C6 5E 02 9E 01 00 00 
{85} normal block at 0x0000019E025E8490, 16 bytes long.
 Data: < &#234;&#147;&#173;&#247;           > 80 EA 93 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000019E025E7900, 16 bytes long.
 Data: <@&#233;&#147;&#173;&#247;           > 40 E9 93 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000019E025E7FE0, 16 bytes long.
 Data: <&#248;W &#173;&#247;           > F8 57 90 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000019E025E7C70, 16 bytes long.
 Data: <&#216;W &#173;&#247;           > D8 57 90 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000019E025E78B0, 16 bytes long.
 Data: <P  &#173;&#247;           > 50 04 90 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000019E025E7CC0, 16 bytes long.
 Data: <0  &#173;&#247;           > 30 04 90 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000019E025E80D0, 16 bytes long.
 Data: <&#224;  &#173;&#247;           > E0 02 90 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000019E025E7F90, 16 bytes long.
 Data: <   &#173;&#247;           > 10 04 90 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000019E025E7C20, 16 bytes long.
 Data: <p  &#173;&#247;           > 70 04 90 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000019E025E8350, 16 bytes long.
 Data: < &#192;&#142;&#173;&#247;           > 18 C0 8E AD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>